Sentence examples for models and docking from inspiring English sources

Developed models and Docking methods provide guidance to design molecules with enhanced activity.

Conformational analyses, theoretical reactivity models and docking experiments in PBP2a cavity allow to propose a novel pharmacophore, i.e. the 3- S -acylamino-1-acyl-2-azetidinone ring, with the syn-conformation of the imide function, associated to a flexible macrocycle favoring the opening of the active site.

Moreover, pharmacophore constructed models and docking studies revealed that thiazolidinone, acetamide and coumarin moieties are crucial for the activity.

QSAR/QPAR models and docking studies are also included to emphasize the molecular and structural properties that are essential in the larvicidal activity.

Homology models and docking simulations revealed that a cation-π interaction between an analogue and an Arg residue in loop C or E of the orthosteric site is a key component of antagonism.

Here, we report the identification of a synthetic chalcone in our in vitro assays with promastigote cells from Leishmania amazonensis, its biological activity in animal models, and docking followed by molecular dynamics simulation to investigate the molecular interactions and structural patterns that are crucial to achieve the inhibition complex between this compound and G3PDH.

Here we have produced P2X7 models and docked three structurally distinct inhibitors using in silico approaches and show they have a similar mode of binding in which Phe95 plays a key role by forming pi-stacking interactions.

This is the first report of a new strategy for modeling and docking of carborane containing molecules with the readily available software packages HyperChem, SYBYL and FlexX.

Guided by molecular modeling and docking a series of etoposide analog epipodophyllotoxin N-mustard hybrid compounds wepipodophyllotoxin N-mustardd biologically chybriderized.

The superiority of Cremophor® was attributed to the special arrangement of the surfactant at the oil/water interface, which was confirmed by modelling and docking studies.

In order to unravel the conformational features leading to the experimental observations, GLP-1 and three of its artificially extended analogues have been investigated using molecular dynamics (MD) simulations, molecular modeling, and docking.